1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide

C17H12ClF3N4O — CID 31760548

IUPAC1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H12ClF3N4O/c18-14-7-6-12(8-13(14)17(19,20)21)22-16(26)15-10-25(24-23-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,22,26)
InChIKeySCNOZTCFKGOWQM-UHFFFAOYSA-N
MW380.76 g/mol
LogP4.25
Rot. Bonds4

About 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide

1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 31760548) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID31760548
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H12ClF3N4O/c18-14-7-6-12(8-13(14)17(19,20)21)22-16(26)15-10-25(24-23-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,22,26)
InChIKeySCNOZTCFKGOWQM-UHFFFAOYSA-N
XLogP4.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[4-bromo-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 24620815
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
CID 99979122
1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
1-benzyl-N-[3-(tetrazol-1-yl)phenyl]triazole-4-carboxamide
CID 24627598
1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide
CID 134046112
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
1-benzyl-N-[4-(sulfamoylmethyl)phenyl]triazole-4-carboxamide
CID 24684976
1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide
CID 86872730
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 31760548) is 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is SCNOZTCFKGOWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-14-7-6-12(8-13(14)17(19,20)21)22-16(26)15-10-25(24-23-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,22,26).
What are the key properties of 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 380.76 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 31760548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).